Critical Influence of Water on the Polymorphism of 1,3-Dimethylurea and Other Heterogeneous Equilibria

Author:

Baaklini Grace1,Schindler Manon1,Yuan Lina1,Jores Clément De Saint1ORCID,Sanselme Morgane1,Couvrat Nicolas1ORCID,Clevers Simon1,Négrier Philippe2ORCID,Mondieig Denise2,Dupray Valérie1ORCID,Cartigny Yohann1ORCID,Gbabode Gabin1ORCID,Coquerel Gerard1ORCID

Affiliation:

1. Laboratoire Sciences et Méthodes Séparatives UR3233, Université Rouen Normandie, Normandie Université, F-76000 Rouen, France

2. LOMA, UMR 5798, Université Bordeaux, 351 Cours de la Libération, F-33400 Talence, France

Abstract

It is shown that the presence of hundreds of ppm of water in 1,3-dimethylurea (DMU) powder led to the large depression of the transition temperature between the two enantiotropically related polymorphic forms of DMU (Form II → Form I) from 58 °C to 25 °C, thus explaining the reported discrepancies on this temperature of transition. Importantly, this case study shows that thermodynamics (through the construction of the DMU–water temperature-composition phase diagram) rather than kinetics is responsible for this significant temperature drop. Furthermore, this work also highlights the existence of a monohydrate of DMU that has never been reported before with a non-congruent fusion at 8 °C. Interestingly, its crystal structure, determined from X-ray powder diffraction data at sub-ambient temperature, consists of a DMU–water hydrogen bonded network totally excluding homo-molecular hydrogen bonds (whereas present in forms I and II of DMU).

Publisher

MDPI AG

Subject

Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science

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